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Identification
NamePyruvoyl Group
Accession NumberDB03587  (EXPT02707)
Typesmall molecule
Groupsexperimental
Description

An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 72.0627
Monoisotopic: 72.021129372
Chemical FormulaC3H4O2
InChI KeyAIJULSRZWUXGPQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
IUPAC Name
2-oxopropanal
SMILES
CC(=O)C=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentKetones
Alternative parentsPolyamines; Enolates; Aldehydes
Substituentsenolate; polyamine; aldehyde
Classification descriptionThis compound belongs to the ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.994
Blood Brain Barrier + 0.9794
Caco-2 permeable + 0.5598
P-glycoprotein substrate Non-substrate 0.8244
P-glycoprotein inhibitor I Non-inhibitor 0.8567
P-glycoprotein inhibitor II Non-inhibitor 0.8911
Renal organic cation transporter Non-inhibitor 0.9244
CYP450 2C9 substrate Non-substrate 0.8232
CYP450 2D6 substrate Non-substrate 0.919
CYP450 3A4 substrate Non-substrate 0.7631
CYP450 1A2 substrate Non-inhibitor 0.8997
CYP450 2C9 substrate Non-inhibitor 0.9385
CYP450 2D6 substrate Non-inhibitor 0.9613
CYP450 2C19 substrate Non-inhibitor 0.9413
CYP450 3A4 substrate Non-inhibitor 0.9845
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9522
Ames test AMES toxic 0.8289
Carcinogenicity Carcinogens 0.588
Biodegradation Ready biodegradable 0.9186
Rat acute toxicity 2.0227 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9636
hERG inhibition (predictor II) Non-inhibitor 0.9721
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.80e+02 g/lALOGPS
logP-0.38ALOGPS
logP0.2ChemAxon
logS0.4ALOGPS
pKa (strongest acidic)16.38ChemAxon
pKa (strongest basic)-8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area34.14ChemAxon
rotatable bond count1ChemAxon
refractivity17.05ChemAxon
polarizability6.42ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraMS/MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound880
PubChem Substance46509036
ChEBI45360
ChEMBL
HETPVL
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Phospholipase A2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phospholipase A2 P04054 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21